(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C23H17BrN2O2S2 — CID 99902153

IUPAC(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1CNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H17BrN2O2S2/c24-17-8-6-16(7-9-17)14-21-22(27)26(23(29)30-21)15-25-18-10-12-20(13-11-18)28-19-4-2-1-3-5-19/h1-14,25H,15H2/b21-14+
InChIKeyJCTPKOOMZFWYPD-KGENOOAVSA-N
MW497.44 g/mol
LogP6.51
Rot. Bonds6

About (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one

(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 99902153) has the molecular formula C23H17BrN2O2S2 and a molecular weight of 497.44 g/mol. Its IUPAC name is (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID99902153
Molecular FormulaC23H17BrN2O2S2
Molecular Weight497.44 g/mol
Exact Mass495.99
IUPAC Name(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1CNc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H17BrN2O2S2/c24-17-8-6-16(7-9-17)14-21-22(27)26(23(29)30-21)15-25-18-10-12-20(13-11-18)28-19-4-2-1-3-5-19/h1-14,25H,15H2/b21-14+
InChIKeyJCTPKOOMZFWYPD-KGENOOAVSA-N
XLogP6.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-(anilinomethyl)-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 3405628
(5E)-3-[(4-bromoanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 2313114
(5Z)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56696500
(5E)-3-[(4-bromoanilino)methyl]-5-[[4-(diethylamino)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 99902744
(5E)-5-benzylidene-3-[(3-bromoanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5285221
(5Z)-5-benzylidene-3-[(pyridin-3-ylamino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6114541
(5Z)-5-[(4-bromophenyl)methylidene]-3-[(4-ethoxyanilino)methyl]-1,3-thiazolidine-2,4-dione
CID 171978367
(5E)-3-[(4-bromoanilino)methyl]-5-[(5-methylfuran-2-yl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1244216
(5E)-3-[(4-nitroanilino)methyl]-5-[(4-nitrophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 51521123
(5E)-5-[(4-phenoxyphenyl)methylidene]-3-(piperidin-4-ylmethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 90272375
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(5Z)-5-[(4-bromophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 15209900
N-(4-bromophenyl)-2-[(5Z)-5-[(4-ethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 6201700

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 99902153) is (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1CNc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JCTPKOOMZFWYPD-KGENOOAVSA-N. The full InChI is InChI=1S/C23H17BrN2O2S2/c24-17-8-6-16(7-9-17)14-21-22(27)26(23(29)30-21)15-25-18-10-12-20(13-11-18)28-19-4-2-1-3-5-19/h1-14,25H,15H2/b21-14+.
What are the key properties of (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 497.44 g/mol, XLogP of 6.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(4-bromophenyl)methylidene]-3-[(4-phenoxyanilino)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 99902153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).